ACROSORGANICS-ZINC03860757

MMsINC code: MMs00015534

• Type: Ionized
• Formula: C₇H₁₆NO₂+
• SMILES: O(C(=O)C(C[NH+](C)C)C)C
• InChI: InChI=1/C7H15NO2/c1-6(5-8(2)3)7(9)10-4/h6H,5H2,1-4H3/p+1/t6-/m0/s1

Potential Energy
Epot(MMFF94)=8.84627 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 146.21 g/mol
• logS: 0.0441
• SlogP: -1.06
• Reactive groups: 0

Topological Properties

• Globularity: 0.150123
• Sterimol/B1: 2.12772
• Sterimol/B2: 2.55001
• Sterimol/B3: 4.287
• Sterimol/B4: 4.86177
• Sterimol/L: 11.8698

Surface and Volume Properties

• Accessible surface: 366.121
• Positive charged surface: 318.981
• Negative charged surface: 47.1402
• Volume: 164.25
• Hydrophobic surface: 262.345
• Hydrophilic surface: 103.776

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 1
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1